3-[5-(4-Bromo-benzylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]-propionicacid | C13H10BrNO3S2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Z9GK
FormulaC13H10BrNO3S2
IUPAC InChI Key
DFQKHXIVYFGVOP-YFHOEESVSA-N
IUPAC InChI
InChI=1S/C13H10BrNO3S2/c14-9-3-1-8(2-4-9)7-10-12(18)15(13(19)20-10)6-5-11(16)17/h1-4,7H,5-6H2,(H,16,17)/b10-7-
IUPAC Name
3-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid 3-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
Common Name3-[5-(4-Bromo-benzylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]-propionicacid
Canonical SMILES (Daylight)
OC(=O)CCN1C(=S)S/C(=C\c2ccc(cc2)Br)/C1=O
Number of atoms30
Net Charge0
Forcefieldmultiple
Molecule ID171138
ChemSpider ID1542157
ChEMBL ID 2062764
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

The request failed:

X-Ray - Docking Files

The request failed:

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.
Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time9 days, 15:07:27 (hh:mm:ss)

ATB Pipeline Setting

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation

Conditions of Use